CID 488249

Chembl3142421

Structural Information

Molecular Formula
C11H14IN5O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(CI)N=[N+]=[N-])CO)O
InChI
InChI=1S/C11H14IN5O5/c12-2-6(15-16-13)5-3-17(11(21)14-10(5)20)9-1-7(19)8(4-18)22-9/h3,6-9,18-19H,1-2,4H2,(H,14,20,21)/t6?,7-,8+,9+/m0/s1
InChIKey
PVPPTIPJUGDMDY-GSLILNRNSA-N
Compound name
5-(1-azido-2-iodoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

423.00397 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01125 184.9
[M+Na]+ 445.99319 184.1
[M-H]- 421.99669 182.1
[M+NH4]+ 441.03779 190.6
[M+K]+ 461.96713 182.6
[M+H-H2O]+ 406.00123 176.8
[M+HCOO]- 468.00217 201.3
[M+CH3COO]- 482.01782 207.6
[M+Na-2H]- 443.97864 177.3
[M]+ 423.00342 178.7
[M]- 423.00452 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.